2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C11H16N2S — CID 106477330

IUPAC2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C11H16N2S/c1-11(2,3)10-12-8-6-4-5-7(8)9(14)13-10/h4-6H2,1-3H3,(H,12,13,14)
InChIKeyZOMCJETZZGVLEA-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.93
Rot. Bonds

About 2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477330) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477330
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C11H16N2S/c1-11(2,3)10-12-8-6-4-5-7(8)9(14)13-10/h4-6H2,1-3H3,(H,12,13,14)
InChIKeyZOMCJETZZGVLEA-UHFFFAOYSA-N
XLogP2.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylcyclopropyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477566
2-tert-butyl-1,5,6,7-tetrahydrobenzimidazol-4-one
CID 58460224
2-cyclopropyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477402
2-(2-methoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477528
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477446
2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 107916141
2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477279
2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478625
2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477114
2-(oxolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477562
2-(4-chlorophenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477436

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477330) is 2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is CC(C)(C)c1nc(=S)c2c([nH]1)CCC2.
What is the InChIKey of 2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is ZOMCJETZZGVLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-11(2,3)10-12-8-6-4-5-7(8)9(14)13-10/h4-6H2,1-3H3,(H,12,13,14).
What are the key properties of 2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 208.33 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).